REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e4d_1_D DATA FIRST_RESID 2 DATA SEQUENCE NIISQNTAFG GXQGVFSHQS ETLKSEXTFA VYVPPKAIHE PCPVVWYLSG DATA SEQUENCE LTCTHANVXE KGEYRRXASE LGLVVVCPDT SPRGNDVPDE LTNWQXGKGA DATA SEQUENCE GFYLDATEEP WSEHYQXYSY VTEELPALIG QHFRADXSRQ SIFGHSXGGH DATA SEQUENCE GAXTIALKNP ERFKSCSAFA PIVAPSSADW SEPALEKYLG ADRAAWRRYD DATA SEQUENCE ACSLVEDGAR FPEFLIDQGK ADSFLEKGLR PWLFEEAIKG TDIGLTLRXH DATA SEQUENCE DRYDHSYYFI STFXDDHLKW HAERLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.570 175.510 0.101 0.000 1.280 2 N CA 0.000 53.090 53.050 0.066 0.000 0.885 2 N CB 0.000 38.515 38.487 0.046 0.000 1.341 3 I N 4.869 125.485 120.570 0.077 0.000 2.291 3 I HA 0.261 4.431 4.170 -0.001 0.000 0.292 3 I C 1.356 177.398 176.117 -0.125 0.000 1.064 3 I CA -0.369 60.951 61.300 0.033 0.000 1.269 3 I CB 0.543 38.593 38.000 0.085 0.000 1.418 3 I HN 0.601 nan 8.210 nan 0.000 0.485 4 I N 3.834 124.246 120.570 -0.263 0.000 2.339 4 I HA -0.080 4.090 4.170 -0.001 0.000 0.245 4 I C 0.917 176.905 176.117 -0.217 0.000 1.096 4 I CA 0.911 62.082 61.300 -0.215 0.000 1.408 4 I CB 0.098 37.965 38.000 -0.221 0.000 1.092 4 I HN 0.689 nan 8.210 nan 0.000 0.423 5 S N -0.310 115.197 115.700 -0.321 0.000 2.550 5 S HA 0.532 5.002 4.470 -0.001 0.000 0.270 5 S C -1.061 173.390 174.600 -0.249 0.000 1.145 5 S CA -0.932 57.133 58.200 -0.226 0.000 0.852 5 S CB 2.570 65.671 63.200 -0.166 0.000 1.119 5 S HN 0.034 nan 8.310 nan 0.000 0.465 6 Q N 1.431 121.153 119.800 -0.130 0.000 2.294 6 Q HA 0.481 4.820 4.340 -0.001 0.000 0.264 6 Q C -1.683 174.298 176.000 -0.031 0.000 0.992 6 Q CA -0.255 55.507 55.803 -0.068 0.000 0.747 6 Q CB 1.856 30.576 28.738 -0.030 0.000 1.262 6 Q HN 0.842 nan 8.270 nan 0.000 0.452 7 N N 0.343 119.042 118.700 -0.001 0.000 2.296 7 N HA 0.392 5.132 4.740 -0.001 0.000 0.294 7 N C -1.130 174.411 175.510 0.051 0.000 1.033 7 N CA -0.457 52.599 53.050 0.010 0.000 0.839 7 N CB 1.746 40.230 38.487 -0.005 0.000 1.395 7 N HN 0.155 nan 8.380 nan 0.000 0.479 8 T N 1.352 115.926 114.554 0.033 0.000 2.814 8 T HA 0.555 4.904 4.350 -0.001 0.000 0.297 8 T C -0.312 174.417 174.700 0.049 0.000 0.956 8 T CA -0.175 61.957 62.100 0.053 0.000 1.123 8 T CB 0.341 69.222 68.868 0.021 0.000 0.902 8 T HN 0.570 nan 8.240 nan 0.000 0.528 9 A N 2.792 125.699 122.820 0.144 0.000 2.429 9 A HA 0.637 4.956 4.320 -0.001 0.000 0.289 9 A C -0.238 177.512 177.584 0.276 0.000 1.043 9 A CA -0.890 51.202 52.037 0.091 0.000 0.722 9 A CB 0.276 19.356 19.000 0.133 0.000 1.243 9 A HN 0.700 nan 8.150 nan 0.000 0.415 10 F N 1.262 121.265 119.950 0.087 0.000 3.067 10 F HA -0.231 4.295 4.527 -0.001 0.000 0.279 10 F C 1.712 177.593 175.800 0.135 0.000 0.945 10 F CA 1.808 59.867 58.000 0.098 0.000 0.948 10 F CB -1.315 37.738 39.000 0.088 0.000 0.898 10 F HN 2.069 nan 8.300 nan 0.000 0.746 11 G N -1.468 107.444 108.800 0.187 0.000 2.284 11 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.261 11 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.261 11 G C 0.799 175.777 174.900 0.129 0.000 0.997 11 G CA 0.221 45.404 45.100 0.139 0.000 0.621 11 G HN 1.372 nan 8.290 nan 0.000 0.534 15 G N 1.014 109.873 108.800 0.097 0.000 2.498 15 G HA2 0.766 4.726 3.960 -0.001 0.000 0.312 15 G HA3 0.766 4.726 3.960 -0.001 0.000 0.312 15 G C -1.392 173.198 174.900 -0.516 0.000 1.230 15 G CA -0.657 44.278 45.100 -0.275 0.000 0.968 15 G HN 0.473 nan 8.290 nan 0.000 0.481 16 V N 0.684 120.041 119.914 -0.929 0.000 2.588 16 V HA 0.679 4.798 4.120 -0.001 0.000 0.304 16 V C -1.070 174.370 176.094 -1.090 0.000 1.042 16 V CA -0.538 61.297 62.300 -0.776 0.000 0.877 16 V CB 1.037 32.595 31.823 -0.442 0.000 0.996 16 V HN 0.609 nan 8.190 nan 0.000 0.425 17 F N 1.549 121.131 119.950 -0.612 0.000 2.603 17 F HA 0.787 5.313 4.527 -0.000 0.000 0.317 17 F C 0.325 175.790 175.800 -0.557 0.000 1.066 17 F CA -0.693 56.936 58.000 -0.618 0.000 0.941 17 F CB 2.374 40.873 39.000 -0.836 0.000 1.291 17 F HN 0.483 nan 8.300 nan 0.000 0.472 18 S N -0.310 115.384 115.700 -0.010 0.000 2.600 18 S HA 0.884 5.353 4.470 -0.001 0.000 0.300 18 S C -1.248 173.576 174.600 0.373 0.000 1.087 18 S CA -0.648 57.655 58.200 0.171 0.000 0.965 18 S CB 2.066 65.322 63.200 0.093 0.000 1.089 18 S HN 0.951 nan 8.310 nan 0.000 0.496 19 H N -1.025 118.202 119.070 0.263 0.000 2.990 19 H HA 0.588 5.144 4.556 -0.001 0.000 0.336 19 H C -1.513 173.929 175.328 0.189 0.000 1.306 19 H CA -1.216 54.977 56.048 0.241 0.000 1.118 19 H CB 0.859 30.821 29.762 0.333 0.000 1.856 19 H HN 0.420 nan 8.280 nan 0.000 0.538 20 Q N 1.427 121.227 119.800 -0.000 0.000 2.322 20 Q HA 0.225 4.565 4.340 -0.001 0.000 0.256 20 Q C -0.529 175.375 176.000 -0.161 0.000 0.960 20 Q CA -0.332 55.416 55.803 -0.090 0.000 0.934 20 Q CB 1.643 30.389 28.738 0.012 0.000 1.200 20 Q HN 0.600 nan 8.270 nan 0.000 0.435 21 S N 1.814 117.360 115.700 -0.257 0.000 2.465 21 S HA 0.084 4.554 4.470 -0.001 0.000 0.279 21 S C 0.988 175.595 174.600 0.013 0.000 1.201 21 S CA -0.354 57.790 58.200 -0.093 0.000 1.053 21 S CB 0.792 63.928 63.200 -0.108 0.000 0.953 21 S HN 0.552 nan 8.310 nan 0.000 0.488 22 E N 3.467 123.714 120.200 0.077 0.000 2.076 22 E HA -0.089 4.261 4.350 -0.001 0.000 0.190 22 E C 2.046 178.684 176.600 0.063 0.000 0.979 22 E CA 2.169 58.607 56.400 0.064 0.000 0.807 22 E CB -0.593 29.150 29.700 0.072 0.000 0.761 22 E HN 0.838 nan 8.360 nan 0.000 0.454 23 T N -1.221 113.396 114.554 0.104 0.000 2.833 23 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 23 T C 1.709 176.440 174.700 0.052 0.000 1.054 23 T CA 1.494 63.654 62.100 0.100 0.000 1.135 23 T CB -0.258 68.710 68.868 0.166 0.000 0.869 23 T HN 0.208 nan 8.240 nan 0.000 0.466 24 L N -0.495 120.736 121.223 0.013 0.000 2.693 24 L HA 0.349 4.689 4.340 -0.001 0.000 0.235 24 L C 0.386 177.286 176.870 0.049 0.000 1.127 24 L CA -0.416 54.399 54.840 -0.043 0.000 0.914 24 L CB -0.047 41.878 42.059 -0.225 0.000 1.193 24 L HN 0.024 nan 8.230 nan 0.000 0.502 25 K N 0.707 121.132 120.400 0.042 0.000 3.071 25 K HA -0.152 4.167 4.320 -0.001 0.000 0.262 25 K C -0.386 176.272 176.600 0.098 0.000 0.977 25 K CA 0.440 56.776 56.287 0.082 0.000 0.721 25 K CB -2.097 30.447 32.500 0.074 0.000 1.293 25 K HN 0.319 nan 8.250 nan 0.000 0.475 26 S N -0.369 115.326 115.700 -0.007 0.000 2.546 26 S HA 0.322 4.792 4.470 -0.001 0.000 0.274 26 S C -0.037 174.507 174.600 -0.094 0.000 1.121 26 S CA -0.999 57.163 58.200 -0.063 0.000 0.887 26 S CB 2.930 66.053 63.200 -0.129 0.000 1.094 26 S HN 0.345 nan 8.310 nan 0.000 0.474 30 F N 0.223 120.224 119.950 0.086 0.000 2.650 30 F HA 1.006 5.532 4.527 -0.001 0.000 0.320 30 F C -0.893 174.895 175.800 -0.019 0.000 1.091 30 F CA -1.630 56.419 58.000 0.082 0.000 0.962 30 F CB 0.911 40.021 39.000 0.183 0.000 1.363 30 F HN 0.753 nan 8.300 nan 0.000 0.482 31 A N 1.002 123.956 122.820 0.223 0.000 2.365 31 A HA 0.850 5.169 4.320 -0.001 0.000 0.318 31 A C -1.738 175.999 177.584 0.256 0.000 1.091 31 A CA -0.872 51.253 52.037 0.146 0.000 0.763 31 A CB 1.650 20.763 19.000 0.188 0.000 1.248 31 A HN 0.951 nan 8.150 nan 0.000 0.442 32 V N 1.975 122.055 119.914 0.277 0.000 2.569 32 V HA 0.327 4.446 4.120 -0.001 0.000 0.301 32 V C -1.340 174.868 176.094 0.191 0.000 1.044 32 V CA -0.467 61.879 62.300 0.076 0.000 0.874 32 V CB 1.389 32.981 31.823 -0.385 0.000 1.002 32 V HN 0.842 nan 8.190 nan 0.000 0.424 33 Y N 4.771 125.087 120.300 0.026 0.000 2.328 33 Y HA 0.720 5.269 4.550 -0.001 0.000 0.337 33 Y C -0.467 175.461 175.900 0.047 0.000 1.008 33 Y CA -0.728 57.437 58.100 0.109 0.000 1.129 33 Y CB 1.767 40.376 38.460 0.247 0.000 1.185 33 Y HN 0.423 nan 8.280 nan 0.000 0.476 34 V N 9.344 128.899 119.914 -0.598 0.000 2.357 34 V HA 0.386 4.506 4.120 -0.001 0.000 0.284 34 V C -2.123 173.586 176.094 -0.642 0.000 1.018 34 V CA -1.932 60.109 62.300 -0.432 0.000 0.841 34 V CB 1.193 32.940 31.823 -0.126 0.000 0.991 34 V HN 0.717 nan 8.190 nan 0.000 0.437 35 P HA 0.239 nan 4.420 nan 0.000 0.272 35 P C -2.285 174.973 177.300 -0.070 0.000 1.230 35 P CA -1.569 61.434 63.100 -0.162 0.000 0.788 35 P CB 0.611 32.318 31.700 0.011 0.000 0.949 36 P HA -0.181 nan 4.420 nan 0.000 0.217 36 P C 1.526 178.855 177.300 0.049 0.000 1.151 36 P CA 1.982 65.107 63.100 0.040 0.000 0.849 36 P CB -0.098 31.658 31.700 0.094 0.000 0.787 37 K N -0.301 120.149 120.400 0.084 0.000 2.362 37 K HA -0.062 4.258 4.320 -0.001 0.000 0.200 37 K C 1.854 178.502 176.600 0.081 0.000 1.046 37 K CA 0.938 57.311 56.287 0.144 0.000 0.952 37 K CB -0.440 32.128 32.500 0.114 0.000 0.753 37 K HN -0.024 nan 8.250 nan 0.000 0.466 38 A N 1.353 124.179 122.820 0.011 0.000 2.024 38 A HA -0.129 4.191 4.320 -0.001 0.000 0.220 38 A C 1.766 179.320 177.584 -0.049 0.000 1.164 38 A CA 1.075 53.106 52.037 -0.011 0.000 0.643 38 A CB -0.414 18.573 19.000 -0.022 0.000 0.806 38 A HN 0.310 nan 8.150 nan 0.000 0.451 39 I N -0.496 119.995 120.570 -0.132 0.000 2.614 39 I HA -0.147 4.023 4.170 -0.001 0.000 0.258 39 I C 1.889 177.834 176.117 -0.287 0.000 1.189 39 I CA 1.108 62.272 61.300 -0.227 0.000 1.462 39 I CB -1.727 36.094 38.000 -0.299 0.000 1.092 39 I HN 0.414 nan 8.210 nan 0.000 0.442 40 H N 1.745 120.817 119.070 0.003 0.000 2.418 40 H HA 0.215 4.771 4.556 -0.001 0.000 0.300 40 H C 0.522 175.850 175.328 0.001 0.000 1.041 40 H CA 0.655 56.705 56.048 0.003 0.000 1.364 40 H CB 0.690 30.455 29.762 0.005 0.000 1.439 40 H HN 0.518 nan 8.280 nan 0.000 0.540 41 E N -0.017 120.247 120.200 0.107 0.000 2.401 41 E HA 0.351 4.700 4.350 -0.001 0.000 0.280 41 E C -3.247 173.373 176.600 0.034 0.000 1.039 41 E CA -2.273 54.162 56.400 0.058 0.000 0.814 41 E CB 2.035 31.769 29.700 0.057 0.000 1.275 41 E HN -0.198 nan 8.360 nan 0.000 0.448 42 P HA 0.016 nan 4.420 nan 0.000 0.264 42 P C -0.659 176.651 177.300 0.016 0.000 1.183 42 P CA -0.079 63.030 63.100 0.014 0.000 0.763 42 P CB 0.401 32.106 31.700 0.008 0.000 0.807 43 C N 5.892 125.198 119.300 0.011 0.000 2.365 43 C HA 0.496 4.956 4.460 -0.001 0.000 0.349 43 C C -1.981 173.010 174.990 0.002 0.000 1.191 43 C CA -1.630 57.394 59.018 0.010 0.000 2.114 43 C CB 0.950 28.695 27.740 0.008 0.000 2.367 43 C HN 0.520 nan 8.230 nan 0.000 0.530 44 P HA 0.160 nan 4.420 nan 0.000 0.269 44 P C -1.045 176.251 177.300 -0.006 0.000 1.209 44 P CA 0.277 63.385 63.100 0.013 0.000 0.776 44 P CB 0.342 32.057 31.700 0.026 0.000 0.876 45 V N 3.313 123.224 119.914 -0.005 0.000 2.417 45 V HA 0.288 4.408 4.120 -0.001 0.000 0.291 45 V C 0.469 176.550 176.094 -0.022 0.000 1.024 45 V CA -0.777 61.471 62.300 -0.086 0.000 0.861 45 V CB 1.682 33.408 31.823 -0.162 0.000 0.985 45 V HN 0.429 nan 8.190 nan 0.000 0.436 46 V N 1.192 121.064 119.914 -0.070 0.000 2.398 46 V HA 0.633 4.752 4.120 -0.001 0.000 0.286 46 V C -1.122 175.006 176.094 0.057 0.000 1.026 46 V CA -0.857 61.465 62.300 0.037 0.000 0.868 46 V CB 1.181 32.971 31.823 -0.055 0.000 0.982 46 V HN 0.809 nan 8.190 nan 0.000 0.443 47 W N 4.198 125.601 121.300 0.172 0.000 2.316 47 W HA 0.533 5.193 4.660 -0.000 0.000 0.308 47 W C -0.465 176.151 176.519 0.161 0.000 1.106 47 W CA -0.482 56.941 57.345 0.130 0.000 1.262 47 W CB 0.941 30.437 29.460 0.060 0.000 1.233 47 W HN 0.761 nan 8.180 nan 0.000 0.447 48 Y N 4.965 125.310 120.300 0.075 0.000 2.369 48 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 48 Y C -0.465 175.367 175.900 -0.115 0.000 0.961 48 Y CA -0.815 57.115 58.100 -0.283 0.000 1.186 48 Y CB 0.495 38.635 38.460 -0.534 0.000 1.139 48 Y HN 0.184 nan 8.280 nan 0.000 0.494 49 L N 5.808 126.739 121.223 -0.487 0.000 2.289 49 L HA 0.473 4.813 4.340 -0.001 0.000 0.285 49 L C 0.172 176.842 176.870 -0.334 0.000 1.049 49 L CA -0.536 54.115 54.840 -0.316 0.000 0.804 49 L CB 1.395 43.074 42.059 -0.633 0.000 1.195 49 L HN 0.590 nan 8.230 nan 0.000 0.428 50 S N 0.733 116.494 115.700 0.102 0.000 2.713 50 S HA 0.627 5.096 4.470 -0.001 0.000 0.283 50 S C 0.400 175.114 174.600 0.189 0.000 1.161 50 S CA -0.478 57.865 58.200 0.238 0.000 0.999 50 S CB 1.810 65.215 63.200 0.341 0.000 1.039 50 S HN 0.767 nan 8.310 nan 0.000 0.548 51 G N -0.076 108.840 108.800 0.193 0.000 2.532 51 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 51 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 51 G C -0.462 174.436 174.900 -0.003 0.000 1.349 51 G CA -0.955 44.159 45.100 0.024 0.000 1.038 51 G HN 0.618 nan 8.290 nan 0.000 0.518 52 L N 0.619 121.769 121.223 -0.121 0.000 2.593 52 L HA 0.042 4.382 4.340 -0.001 0.000 0.287 52 L C 1.904 178.840 176.870 0.111 0.000 1.243 52 L CA 1.661 56.470 54.840 -0.052 0.000 0.890 52 L CB 0.406 42.460 42.059 -0.008 0.000 1.134 52 L HN 1.161 nan 8.230 nan 0.000 0.502 53 T N -1.166 113.454 114.554 0.111 0.000 8.650 53 T HA -0.251 4.098 4.350 -0.001 0.000 0.321 53 T C 0.446 175.187 174.700 0.068 0.000 2.013 53 T CA 0.668 62.835 62.100 0.113 0.000 3.192 53 T CB -2.006 66.927 68.868 0.109 0.000 2.061 53 T HN 0.567 nan 8.240 nan 0.000 1.035 54 C N 3.085 122.430 119.300 0.075 0.000 2.580 54 C HA 0.764 5.224 4.460 -0.001 0.000 0.371 54 C C 1.756 176.774 174.990 0.046 0.000 1.308 54 C CA 0.173 59.228 59.018 0.062 0.000 2.428 54 C CB 1.052 28.867 27.740 0.125 0.000 2.529 54 C HN 0.972 nan 8.230 nan 0.000 0.657 55 T N -1.845 112.712 114.554 0.005 0.000 2.678 55 T HA 0.313 4.662 4.350 -0.001 0.000 0.260 55 T C 1.239 175.958 174.700 0.033 0.000 0.932 55 T CA -0.016 62.099 62.100 0.025 0.000 1.043 55 T CB 0.233 69.075 68.868 -0.043 0.000 1.413 55 T HN 0.838 nan 8.240 nan 0.000 0.568 56 H N -0.103 119.033 119.070 0.110 0.000 2.456 56 H HA 0.030 4.585 4.556 -0.001 0.000 0.296 56 H C 1.997 177.350 175.328 0.042 0.000 1.079 56 H CA 1.456 57.575 56.048 0.118 0.000 1.322 56 H CB -0.892 28.956 29.762 0.143 0.000 1.388 56 H HN 0.678 nan 8.280 nan 0.000 0.538 57 A N 1.775 124.128 122.820 -0.779 0.000 1.933 57 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 57 A C 2.175 179.558 177.584 -0.334 0.000 1.175 57 A CA 1.535 53.226 52.037 -0.576 0.000 0.628 57 A CB -0.536 18.126 19.000 -0.563 0.000 0.814 57 A HN 0.537 nan 8.150 nan 0.000 0.444 58 N N -0.205 118.296 118.700 -0.331 0.000 2.058 58 N HA -0.046 4.694 4.740 -0.001 0.000 0.191 58 N C 0.987 176.049 175.510 -0.746 0.000 1.037 58 N CA 1.034 53.786 53.050 -0.496 0.000 0.848 58 N CB -0.769 37.450 38.487 -0.446 0.000 1.021 58 N HN 0.335 nan 8.380 nan 0.000 0.422 62 K N 0.400 120.561 120.400 -0.397 0.000 2.402 62 K HA 0.235 4.555 4.320 -0.001 0.000 0.203 62 K C 1.617 178.051 176.600 -0.277 0.000 1.077 62 K CA 0.530 56.593 56.287 -0.373 0.000 1.051 62 K CB 1.193 33.422 32.500 -0.451 0.000 0.907 62 K HN 0.079 nan 8.250 nan 0.000 0.554 63 G N 1.732 110.365 108.800 -0.279 0.000 2.471 63 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 63 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 63 G C 0.070 174.850 174.900 -0.200 0.000 1.125 63 G CA 0.231 45.242 45.100 -0.147 0.000 0.775 63 G HN 0.384 nan 8.290 nan 0.000 0.548 64 E N -1.498 118.518 120.200 -0.307 0.000 2.360 64 E HA -0.305 4.044 4.350 -0.001 0.000 0.238 64 E C 0.676 177.139 176.600 -0.227 0.000 1.186 64 E CA 0.634 56.868 56.400 -0.277 0.000 0.719 64 E CB -1.902 27.691 29.700 -0.180 0.000 1.236 64 E HN 0.985 nan 8.360 nan 0.000 0.386 65 Y N -2.427 117.761 120.300 -0.188 0.000 2.510 65 Y HA 0.244 4.794 4.550 -0.000 0.000 0.273 65 Y C 2.096 177.847 175.900 -0.248 0.000 1.119 65 Y CA -0.174 57.836 58.100 -0.149 0.000 1.286 65 Y CB 0.008 38.420 38.460 -0.081 0.000 1.061 65 Y HN -0.090 nan 8.280 nan 0.000 0.542 66 R N 1.090 121.326 120.500 -0.440 0.000 2.090 66 R HA -0.003 4.337 4.340 -0.001 0.000 0.228 66 R C 1.425 177.358 176.300 -0.613 0.000 1.110 66 R CA 0.525 56.273 56.100 -0.586 0.000 0.973 66 R CB -0.139 29.724 30.300 -0.727 0.000 0.869 66 R HN 0.283 nan 8.270 nan 0.000 0.440 70 S N 0.265 116.107 115.700 0.237 0.000 2.345 70 S HA -0.193 4.277 4.470 -0.001 0.000 0.220 70 S C 1.813 176.495 174.600 0.136 0.000 1.031 70 S CA 2.025 60.378 58.200 0.255 0.000 0.996 70 S CB -0.256 63.111 63.200 0.279 0.000 0.882 70 S HN 0.559 nan 8.310 nan 0.000 0.445 71 E N 0.121 120.364 120.200 0.071 0.000 2.077 71 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 71 E C 1.884 178.519 176.600 0.058 0.000 0.989 71 E CA 1.310 57.743 56.400 0.054 0.000 0.800 71 E CB -0.158 29.555 29.700 0.021 0.000 0.746 71 E HN 0.574 nan 8.360 nan 0.000 0.452 72 L N -0.712 120.548 121.223 0.062 0.000 2.492 72 L HA 0.181 4.520 4.340 -0.001 0.000 0.223 72 L C 1.249 178.157 176.870 0.064 0.000 1.132 72 L CA 0.350 55.225 54.840 0.058 0.000 0.850 72 L CB 0.061 42.156 42.059 0.060 0.000 0.966 72 L HN 0.337 nan 8.230 nan 0.000 0.454 73 G N 1.426 110.275 108.800 0.082 0.000 2.289 73 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.280 73 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.280 73 G C -0.262 174.676 174.900 0.065 0.000 1.089 73 G CA -0.225 44.920 45.100 0.075 0.000 0.939 73 G HN 0.200 nan 8.290 nan 0.000 0.499 74 L N -0.362 120.914 121.223 0.088 0.000 2.317 74 L HA 0.635 4.975 4.340 -0.001 0.000 0.281 74 L C 0.726 177.635 176.870 0.066 0.000 1.024 74 L CA -1.404 53.477 54.840 0.068 0.000 0.810 74 L CB 1.974 44.080 42.059 0.078 0.000 1.240 74 L HN -0.035 nan 8.230 nan 0.000 0.427 75 V N 3.503 123.412 119.914 -0.009 0.000 2.498 75 V HA 0.235 4.355 4.120 -0.001 0.000 0.279 75 V C 0.094 176.131 176.094 -0.095 0.000 1.048 75 V CA -0.433 61.826 62.300 -0.069 0.000 0.967 75 V CB 1.725 33.461 31.823 -0.146 0.000 0.988 75 V HN 0.425 nan 8.190 nan 0.000 0.473 76 V N 5.893 125.762 119.914 -0.074 0.000 2.378 76 V HA 0.418 4.538 4.120 -0.001 0.000 0.288 76 V C -0.205 175.734 176.094 -0.258 0.000 1.016 76 V CA -0.570 61.623 62.300 -0.179 0.000 0.840 76 V CB 1.682 33.303 31.823 -0.336 0.000 0.994 76 V HN 0.586 nan 8.190 nan 0.000 0.431 77 V N 3.823 123.518 119.914 -0.366 0.000 2.398 77 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 77 V C -0.146 175.885 176.094 -0.105 0.000 1.026 77 V CA -0.360 61.711 62.300 -0.382 0.000 0.868 77 V CB 1.572 32.829 31.823 -0.944 0.000 0.982 77 V HN 0.987 nan 8.190 nan 0.000 0.443 78 C N 7.334 126.671 119.300 0.061 0.000 2.362 78 C HA 0.506 4.966 4.460 -0.001 0.000 0.309 78 C C -2.235 172.953 174.990 0.330 0.000 1.110 78 C CA -1.322 57.821 59.018 0.208 0.000 1.485 78 C CB 0.362 28.214 27.740 0.187 0.000 1.949 78 C HN 0.632 nan 8.230 nan 0.000 0.419 79 P HA 0.245 nan 4.420 nan 0.000 0.277 79 P C -0.039 177.513 177.300 0.420 0.000 1.271 79 P CA -0.147 63.221 63.100 0.446 0.000 0.795 79 P CB 0.705 32.689 31.700 0.474 0.000 1.101 80 D N -1.031 119.614 120.400 0.407 0.000 2.380 80 D HA 0.069 4.708 4.640 -0.001 0.000 0.254 80 D C 0.962 177.387 176.300 0.208 0.000 1.288 80 D CA 0.404 54.570 54.000 0.276 0.000 1.008 80 D CB 0.469 41.392 40.800 0.204 0.000 1.099 80 D HN 0.376 nan 8.370 nan 0.000 0.537 81 T N -3.185 111.415 114.554 0.077 0.000 3.010 81 T HA 0.269 4.619 4.350 -0.001 0.000 0.257 81 T C 0.464 175.035 174.700 -0.215 0.000 1.020 81 T CA 0.249 62.309 62.100 -0.066 0.000 0.938 81 T CB -0.146 68.694 68.868 -0.046 0.000 1.049 81 T HN 0.355 nan 8.240 nan 0.000 0.522 82 S N 0.385 115.991 115.700 -0.156 0.000 2.595 82 S HA 0.623 5.093 4.470 -0.001 0.000 0.270 82 S C -3.427 170.995 174.600 -0.296 0.000 1.145 82 S CA -1.292 56.774 58.200 -0.222 0.000 0.825 82 S CB 1.125 64.273 63.200 -0.086 0.000 1.107 82 S HN 0.018 nan 8.310 nan 0.000 0.461 83 P HA 0.347 nan 4.420 nan 0.000 0.269 83 P C -0.992 176.137 177.300 -0.286 0.000 1.217 83 P CA -0.247 62.600 63.100 -0.421 0.000 0.783 83 P CB 0.194 31.564 31.700 -0.550 0.000 0.898 84 R N 0.101 120.474 120.500 -0.211 0.000 2.725 84 R HA 0.791 5.131 4.340 -0.001 0.000 0.277 84 R C 0.031 176.252 176.300 -0.131 0.000 0.987 84 R CA -0.477 55.547 56.100 -0.127 0.000 0.901 84 R CB 2.070 32.330 30.300 -0.066 0.000 1.207 84 R HN 0.923 nan 8.270 nan 0.000 0.463 85 G N 1.145 109.887 108.800 -0.097 0.000 2.326 85 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.413 85 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.413 85 G C -0.092 174.763 174.900 -0.075 0.000 1.444 85 G CA -0.795 44.253 45.100 -0.085 0.000 1.002 85 G HN 0.413 nan 8.290 nan 0.000 0.649 86 N N 0.086 118.759 118.700 -0.045 0.000 2.223 86 N HA -0.081 4.659 4.740 -0.001 0.000 0.185 86 N C 1.300 176.789 175.510 -0.035 0.000 1.016 86 N CA 1.579 54.613 53.050 -0.027 0.000 0.863 86 N CB 0.005 38.486 38.487 -0.011 0.000 0.983 86 N HN 0.581 nan 8.380 nan 0.000 0.429 87 D N 0.783 121.151 120.400 -0.053 0.000 2.269 87 D HA -0.013 4.626 4.640 -0.001 0.000 0.208 87 D C 0.384 176.610 176.300 -0.122 0.000 0.963 87 D CA 0.214 54.194 54.000 -0.033 0.000 0.864 87 D CB 0.109 40.934 40.800 0.042 0.000 0.936 87 D HN -0.002 nan 8.370 nan 0.000 0.505 88 V N 4.337 124.066 119.914 -0.308 0.000 2.521 88 V HA 0.078 4.198 4.120 -0.001 0.000 0.286 88 V C -1.768 174.320 176.094 -0.011 0.000 1.034 88 V CA -1.053 61.004 62.300 -0.405 0.000 1.045 88 V CB 0.750 32.331 31.823 -0.403 0.000 0.974 88 V HN 0.035 nan 8.190 nan 0.000 0.480 89 P HA 0.383 nan 4.420 nan 0.000 0.274 89 P C -0.961 176.579 177.300 0.400 0.000 1.237 89 P CA -0.128 63.035 63.100 0.106 0.000 0.793 89 P CB 1.164 32.736 31.700 -0.213 0.000 0.977 90 D N -0.676 119.925 120.400 0.335 0.000 2.706 90 D HA 0.115 4.755 4.640 -0.001 0.000 0.225 90 D C -1.292 175.204 176.300 0.327 0.000 1.241 90 D CA -0.395 53.857 54.000 0.420 0.000 0.784 90 D CB 1.281 42.235 40.800 0.257 0.000 1.521 90 D HN 0.197 nan 8.370 nan 0.000 0.461 91 E N 2.939 123.303 120.200 0.273 0.000 1.936 91 E HA 0.144 4.494 4.350 -0.001 0.000 0.267 91 E C 0.845 177.511 176.600 0.109 0.000 1.076 91 E CA -0.328 56.164 56.400 0.153 0.000 0.870 91 E CB 1.391 31.132 29.700 0.068 0.000 1.093 91 E HN 0.383 nan 8.360 nan 0.000 0.411 92 L N 3.386 124.672 121.223 0.106 0.000 2.021 92 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 92 L C 2.203 179.132 176.870 0.099 0.000 1.074 92 L CA 2.326 57.223 54.840 0.095 0.000 0.760 92 L CB -0.258 41.847 42.059 0.076 0.000 0.889 92 L HN 0.512 nan 8.230 nan 0.000 0.433 93 T N -3.344 111.263 114.554 0.088 0.000 3.188 93 T HA 0.133 4.482 4.350 -0.001 0.000 0.250 93 T C 0.521 175.290 174.700 0.115 0.000 1.077 93 T CA -0.209 61.952 62.100 0.101 0.000 0.967 93 T CB -0.621 68.295 68.868 0.079 0.000 1.006 93 T HN 0.210 nan 8.240 nan 0.000 0.552 94 N N 1.446 120.199 118.700 0.088 0.000 2.483 94 N HA 0.211 4.950 4.740 -0.001 0.000 0.267 94 N C 0.400 175.943 175.510 0.055 0.000 0.998 94 N CA -1.254 51.811 53.050 0.025 0.000 0.918 94 N CB 0.945 39.392 38.487 -0.066 0.000 1.215 94 N HN 0.465 nan 8.380 nan 0.000 0.500 95 W N 2.930 124.254 121.300 0.040 0.000 3.047 95 W HA 0.187 4.847 4.660 -0.000 0.000 0.250 95 W C -0.380 176.154 176.519 0.025 0.000 1.314 95 W CA -0.282 57.086 57.345 0.038 0.000 1.540 95 W CB -0.182 29.311 29.460 0.055 0.000 1.127 95 W HN 0.373 nan 8.180 nan 0.000 0.679 99 K N 0.937 121.508 120.400 0.286 0.000 2.451 99 K HA 0.402 4.721 4.320 -0.001 0.000 0.280 99 K C 1.111 177.783 176.600 0.121 0.000 1.020 99 K CA 1.161 57.572 56.287 0.207 0.000 1.008 99 K CB 0.765 33.356 32.500 0.153 0.000 0.917 99 K HN 1.652 nan 8.250 nan 0.000 0.478 100 G N 1.465 110.305 108.800 0.067 0.000 2.179 100 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 100 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 100 G C 0.257 175.124 174.900 -0.055 0.000 0.977 100 G CA 0.188 45.302 45.100 0.024 0.000 0.641 100 G HN 0.757 nan 8.290 nan 0.000 0.533 101 A N -0.240 122.555 122.820 -0.042 0.000 3.234 101 A HA 0.738 5.058 4.320 -0.001 0.000 0.247 101 A C 1.484 179.062 177.584 -0.010 0.000 0.938 101 A CA 1.016 52.962 52.037 -0.153 0.000 1.039 101 A CB -0.016 18.956 19.000 -0.047 0.000 1.197 101 A HN 1.450 nan 8.150 nan 0.000 0.498 102 G N -0.979 107.734 108.800 -0.145 0.000 2.484 102 G HA2 0.117 4.077 3.960 -0.001 0.000 0.218 102 G HA3 0.117 4.077 3.960 -0.001 0.000 0.218 102 G C 0.700 175.431 174.900 -0.281 0.000 1.130 102 G CA 0.786 45.794 45.100 -0.154 0.000 0.784 102 G HN 0.773 nan 8.290 nan 0.000 0.543 103 F N -2.208 117.499 119.950 -0.405 0.000 3.069 103 F HA -0.295 4.231 4.527 -0.001 0.000 0.285 103 F C 0.509 176.299 175.800 -0.016 0.000 0.827 103 F CA 0.754 58.620 58.000 -0.224 0.000 1.108 103 F CB -2.365 36.499 39.000 -0.227 0.000 1.252 103 F HN 0.321 nan 8.300 nan 0.000 0.483 104 Y N -2.624 117.716 120.300 0.067 0.000 3.305 104 Y HA -0.128 4.421 4.550 -0.001 0.000 0.212 104 Y C 0.392 176.360 175.900 0.115 0.000 1.248 104 Y CA 0.347 58.497 58.100 0.084 0.000 1.359 104 Y CB -1.799 36.682 38.460 0.035 0.000 1.407 104 Y HN 0.228 nan 8.280 nan 0.000 0.572 105 L N -3.072 118.128 121.223 -0.038 0.000 2.327 105 L HA 0.907 5.246 4.340 -0.001 0.000 0.258 105 L C -0.656 176.087 176.870 -0.211 0.000 1.024 105 L CA -1.520 53.074 54.840 -0.410 0.000 0.825 105 L CB 1.491 42.940 42.059 -1.017 0.000 1.386 105 L HN -0.198 nan 8.230 nan 0.000 0.417 106 D N 1.750 122.058 120.400 -0.153 0.000 2.373 106 D HA 0.567 5.207 4.640 -0.001 0.000 0.227 106 D C -0.208 176.065 176.300 -0.044 0.000 1.091 106 D CA 0.125 54.139 54.000 0.023 0.000 0.840 106 D CB 1.793 42.714 40.800 0.201 0.000 1.060 106 D HN 0.976 nan 8.370 nan 0.000 0.502 107 A N 1.851 124.654 122.820 -0.029 0.000 2.450 107 A HA 0.330 4.650 4.320 -0.001 0.000 0.255 107 A C 1.314 178.974 177.584 0.127 0.000 1.096 107 A CA -0.153 51.914 52.037 0.050 0.000 0.778 107 A CB 0.189 19.299 19.000 0.184 0.000 1.031 107 A HN 0.550 nan 8.150 nan 0.000 0.494 108 T N -0.530 114.106 114.554 0.136 0.000 3.022 108 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 108 T C 0.251 175.037 174.700 0.144 0.000 1.060 108 T CA 0.114 62.294 62.100 0.134 0.000 1.013 108 T CB 0.098 69.043 68.868 0.128 0.000 0.982 108 T HN 0.575 nan 8.240 nan 0.000 0.508 109 E N 2.058 122.373 120.200 0.192 0.000 2.191 109 E HA 0.508 4.857 4.350 -0.001 0.000 0.278 109 E C -0.625 176.091 176.600 0.192 0.000 0.972 109 E CA -0.507 56.007 56.400 0.190 0.000 0.804 109 E CB 1.480 31.312 29.700 0.220 0.000 1.110 109 E HN 0.333 nan 8.360 nan 0.000 0.394 110 E N 2.581 122.829 120.200 0.081 0.000 2.366 110 E HA 0.113 4.462 4.350 -0.001 0.000 0.266 110 E C -1.484 175.008 176.600 -0.179 0.000 1.051 110 E CA -1.333 55.050 56.400 -0.028 0.000 0.884 110 E CB 0.448 30.126 29.700 -0.038 0.000 1.006 110 E HN 0.219 nan 8.360 nan 0.000 0.417 111 P HA 0.002 nan 4.420 nan 0.000 0.249 111 P C 0.104 177.241 177.300 -0.272 0.000 1.229 111 P CA 0.369 63.232 63.100 -0.395 0.000 0.788 111 P CB 0.090 31.485 31.700 -0.508 0.000 1.072 112 W N 0.135 121.496 121.300 0.103 0.000 2.519 112 W HA 0.040 4.699 4.660 -0.001 0.000 0.266 112 W C 2.667 179.338 176.519 0.253 0.000 1.253 112 W CA 0.482 57.940 57.345 0.187 0.000 1.274 112 W CB -1.051 28.483 29.460 0.124 0.000 1.114 112 W HN -0.047 nan 8.180 nan 0.000 0.596 113 S N 0.655 116.539 115.700 0.306 0.000 2.399 113 S HA -0.253 4.217 4.470 -0.001 0.000 0.231 113 S C 1.828 176.503 174.600 0.124 0.000 1.022 113 S CA 1.796 60.116 58.200 0.200 0.000 0.983 113 S CB -0.279 62.995 63.200 0.125 0.000 0.803 113 S HN 0.405 nan 8.310 nan 0.000 0.480 114 E N -1.005 119.228 120.200 0.054 0.000 2.077 114 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 114 E C 1.394 177.835 176.600 -0.265 0.000 0.989 114 E CA 1.592 57.898 56.400 -0.156 0.000 0.800 114 E CB -0.031 29.487 29.700 -0.304 0.000 0.746 114 E HN 0.783 nan 8.360 nan 0.000 0.452 115 H N -2.608 116.548 119.070 0.143 0.000 2.657 115 H HA 0.123 4.678 4.556 -0.001 0.000 0.262 115 H C -0.155 175.130 175.328 -0.072 0.000 0.965 115 H CA -0.068 55.984 56.048 0.007 0.000 1.184 115 H CB 0.267 29.980 29.762 -0.081 0.000 1.443 115 H HN 0.022 nan 8.280 nan 0.000 0.462 116 Y N 3.268 123.674 120.300 0.178 0.000 2.604 116 Y HA 0.103 4.653 4.550 -0.001 0.000 0.341 116 Y C 0.312 176.179 175.900 -0.056 0.000 1.249 116 Y CA -0.213 57.898 58.100 0.018 0.000 1.926 116 Y CB -0.380 38.065 38.460 -0.025 0.000 1.941 116 Y HN 0.199 nan 8.280 nan 0.000 0.426 120 S N 0.685 116.432 115.700 0.079 0.000 2.368 120 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 120 S C 1.496 176.089 174.600 -0.012 0.000 1.030 120 S CA 1.755 59.951 58.200 -0.007 0.000 0.999 120 S CB -0.667 62.601 63.200 0.114 0.000 0.844 120 S HN 0.555 nan 8.310 nan 0.000 0.459 121 Y N 2.430 122.707 120.300 -0.039 0.000 2.097 121 Y HA -0.194 4.355 4.550 -0.001 0.000 0.282 121 Y C 2.179 178.035 175.900 -0.074 0.000 1.152 121 Y CA 1.399 59.489 58.100 -0.015 0.000 1.136 121 Y CB -0.578 37.900 38.460 0.030 0.000 0.975 121 Y HN 0.047 nan 8.280 nan 0.000 0.498 122 V N -0.328 119.529 119.914 -0.095 0.000 2.667 122 V HA -0.199 3.921 4.120 -0.001 0.000 0.252 122 V C 2.219 178.003 176.094 -0.516 0.000 1.065 122 V CA 2.145 64.276 62.300 -0.282 0.000 1.083 122 V CB -1.000 30.783 31.823 -0.068 0.000 0.692 122 V HN 0.705 nan 8.190 nan 0.000 0.468 123 T N -3.957 110.321 114.554 -0.460 0.000 3.015 123 T HA 0.113 4.463 4.350 -0.001 0.000 0.250 123 T C 1.416 175.912 174.700 -0.340 0.000 1.057 123 T CA 0.330 62.158 62.100 -0.453 0.000 1.066 123 T CB 0.382 68.903 68.868 -0.579 0.000 0.959 123 T HN 0.383 nan 8.240 nan 0.000 0.488 124 E N 1.100 121.134 120.200 -0.276 0.000 2.870 124 E HA 0.215 4.564 4.350 -0.001 0.000 0.185 124 E C 1.982 178.493 176.600 -0.148 0.000 1.084 124 E CA 0.283 56.580 56.400 -0.171 0.000 1.246 124 E CB -0.304 29.336 29.700 -0.099 0.000 1.382 124 E HN 0.519 nan 8.360 nan 0.000 0.492 125 E N 0.975 121.098 120.200 -0.129 0.000 2.006 125 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 125 E C 2.167 178.653 176.600 -0.189 0.000 0.993 125 E CA 0.817 57.167 56.400 -0.083 0.000 0.808 125 E CB -0.006 29.727 29.700 0.054 0.000 0.764 125 E HN -0.032 nan 8.360 nan 0.000 0.449 126 L N 1.142 122.102 121.223 -0.438 0.000 2.012 126 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 126 L C -1.070 175.710 176.870 -0.149 0.000 1.073 126 L CA 1.956 56.505 54.840 -0.485 0.000 0.748 126 L CB -1.187 40.432 42.059 -0.733 0.000 0.891 126 L HN 0.118 nan 8.230 nan 0.000 0.431 127 P HA -0.161 nan 4.420 nan 0.000 0.216 127 P C 1.560 178.877 177.300 0.029 0.000 1.150 127 P CA 1.975 65.138 63.100 0.105 0.000 0.837 127 P CB -0.200 31.419 31.700 -0.136 0.000 0.786 128 A N -0.839 121.952 122.820 -0.048 0.000 1.902 128 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 128 A C 2.156 179.721 177.584 -0.031 0.000 1.181 128 A CA 1.486 53.500 52.037 -0.039 0.000 0.623 128 A CB -1.635 17.342 19.000 -0.038 0.000 0.818 128 A HN 0.166 nan 8.150 nan 0.000 0.443 129 L N -0.348 120.851 121.223 -0.039 0.000 2.056 129 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 129 L C 2.139 179.056 176.870 0.079 0.000 1.078 129 L CA 1.358 56.206 54.840 0.012 0.000 0.749 129 L CB -0.253 41.738 42.059 -0.115 0.000 0.901 129 L HN 0.311 nan 8.230 nan 0.000 0.433 130 I N -0.205 120.383 120.570 0.030 0.000 2.179 130 I HA -0.192 3.977 4.170 -0.001 0.000 0.242 130 I C 2.526 178.741 176.117 0.163 0.000 1.088 130 I CA 1.600 62.975 61.300 0.124 0.000 1.357 130 I CB -2.150 35.794 38.000 -0.092 0.000 1.051 130 I HN 0.388 nan 8.210 nan 0.000 0.409 131 G N -0.355 108.481 108.800 0.060 0.000 2.422 131 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 131 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 131 G C 1.615 176.487 174.900 -0.047 0.000 1.140 131 G CA 0.506 45.617 45.100 0.018 0.000 0.775 131 G HN 0.456 nan 8.290 nan 0.000 0.545 132 Q N -0.874 118.855 119.800 -0.119 0.000 2.187 132 Q HA -0.038 4.302 4.340 -0.001 0.000 0.199 132 Q C 1.382 177.076 176.000 -0.509 0.000 0.957 132 Q CA 0.749 56.355 55.803 -0.329 0.000 0.857 132 Q CB 0.095 28.572 28.738 -0.436 0.000 0.929 132 Q HN 0.578 nan 8.270 nan 0.000 0.453 133 H N -2.005 116.979 119.070 -0.144 0.000 2.923 133 H HA 0.228 4.783 4.556 -0.001 0.000 0.268 133 H C -0.859 173.994 175.328 -0.791 0.000 1.148 133 H CA 0.057 55.848 56.048 -0.429 0.000 1.146 133 H CB 0.548 29.992 29.762 -0.530 0.000 1.607 133 H HN 0.037 nan 8.280 nan 0.000 0.566 134 F N 0.083 120.008 119.950 -0.042 0.000 2.613 134 F HA 0.385 4.912 4.527 -0.001 0.000 0.314 134 F C 0.715 176.476 175.800 -0.066 0.000 1.075 134 F CA -1.162 56.795 58.000 -0.070 0.000 0.945 134 F CB 1.310 40.241 39.000 -0.114 0.000 1.310 134 F HN -0.344 nan 8.300 nan 0.000 0.467 135 R N 1.874 122.461 120.500 0.144 0.000 4.559 135 R HA 0.408 4.747 4.340 -0.001 0.000 0.177 135 R C -0.791 175.537 176.300 0.047 0.000 1.875 135 R CA -0.160 55.976 56.100 0.059 0.000 1.509 135 R CB -0.758 29.562 30.300 0.033 0.000 1.395 135 R HN 0.539 nan 8.270 nan 0.000 0.830 136 A N 1.298 124.147 122.820 0.047 0.000 2.311 136 A HA 0.253 4.573 4.320 -0.001 0.000 0.306 136 A C -0.260 177.329 177.584 0.009 0.000 1.189 136 A CA -0.831 51.214 52.037 0.014 0.000 0.791 136 A CB 1.151 20.149 19.000 -0.003 0.000 1.172 136 A HN 0.280 nan 8.150 nan 0.000 0.481 140 R N 1.702 122.200 120.500 -0.004 0.000 2.363 140 R HA 0.550 4.890 4.340 -0.001 0.000 0.297 140 R C -1.219 175.112 176.300 0.051 0.000 1.208 140 R CA -0.100 56.009 56.100 0.016 0.000 1.121 140 R CB 1.352 31.662 30.300 0.017 0.000 1.124 140 R HN 0.447 nan 8.270 nan 0.000 0.561 141 Q N 0.892 120.732 119.800 0.066 0.000 2.356 141 Q HA 0.521 4.860 4.340 -0.001 0.000 0.270 141 Q C -0.844 175.339 176.000 0.306 0.000 1.058 141 Q CA -0.697 55.213 55.803 0.179 0.000 0.802 141 Q CB 2.988 31.810 28.738 0.140 0.000 1.303 141 Q HN 0.328 nan 8.270 nan 0.000 0.444 142 S N 1.295 117.226 115.700 0.385 0.000 2.632 142 S HA 0.725 5.195 4.470 -0.001 0.000 0.289 142 S C -1.303 173.482 174.600 0.307 0.000 1.115 142 S CA -0.651 57.754 58.200 0.340 0.000 0.889 142 S CB 1.525 64.775 63.200 0.085 0.000 1.116 142 S HN 0.576 nan 8.310 nan 0.000 0.486 143 I N 2.715 123.322 120.570 0.061 0.000 2.607 143 I HA 0.684 4.853 4.170 -0.001 0.000 0.290 143 I C -1.860 174.315 176.117 0.095 0.000 1.129 143 I CA -0.744 60.570 61.300 0.023 0.000 1.042 143 I CB 1.149 38.874 38.000 -0.458 0.000 1.242 143 I HN 0.685 nan 8.210 nan 0.000 0.421 144 F N 5.415 125.279 119.950 -0.144 0.000 2.754 144 F HA 1.030 5.557 4.527 -0.001 0.000 0.320 144 F C -0.435 175.213 175.800 -0.254 0.000 1.156 144 F CA -1.125 56.823 58.000 -0.087 0.000 0.950 144 F CB 0.956 40.057 39.000 0.170 0.000 1.388 144 F HN 0.621 nan 8.300 nan 0.000 0.485 145 G N -0.669 107.892 108.800 -0.399 0.000 2.342 145 G HA2 0.376 4.335 3.960 -0.001 0.000 0.297 145 G HA3 0.376 4.335 3.960 -0.001 0.000 0.297 145 G C -2.607 172.132 174.900 -0.270 0.000 1.313 145 G CA -0.812 43.827 45.100 -0.768 0.000 0.830 145 G HN 1.217 nan 8.290 nan 0.000 0.506 146 H N 0.302 119.149 119.070 -0.371 0.000 2.658 146 H HA 0.622 5.177 4.556 -0.001 0.000 0.337 146 H C 0.263 175.546 175.328 -0.074 0.000 1.009 146 H CA 0.522 56.502 56.048 -0.113 0.000 1.231 146 H CB 1.504 31.182 29.762 -0.139 0.000 1.508 146 H HN 1.170 nan 8.280 nan 0.000 0.517 150 G N 0.627 109.315 108.800 -0.188 0.000 2.403 150 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.216 150 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.216 150 G C 1.371 176.178 174.900 -0.154 0.000 1.154 150 G CA 1.765 46.772 45.100 -0.155 0.000 0.784 150 G HN 0.669 nan 8.290 nan 0.000 0.538 151 H N 0.524 119.490 119.070 -0.174 0.000 2.353 151 H HA 0.043 4.599 4.556 -0.001 0.000 0.300 151 H C 2.545 177.802 175.328 -0.118 0.000 1.090 151 H CA 2.078 58.053 56.048 -0.121 0.000 1.327 151 H CB -0.619 29.123 29.762 -0.034 0.000 1.383 151 H HN 0.191 nan 8.280 nan 0.000 0.508 152 G N 1.088 109.615 108.800 -0.456 0.000 2.480 152 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 152 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 152 G C 1.067 175.659 174.900 -0.514 0.000 1.200 152 G CA 0.988 45.711 45.100 -0.627 0.000 0.782 152 G HN 0.771 nan 8.290 nan 0.000 0.554 156 I N 2.933 123.418 120.570 -0.143 0.000 2.163 156 I HA -0.028 4.142 4.170 -0.001 0.000 0.243 156 I C 3.152 179.152 176.117 -0.195 0.000 1.085 156 I CA 1.875 63.112 61.300 -0.105 0.000 1.347 156 I CB -0.412 37.412 38.000 -0.293 0.000 1.044 156 I HN 0.554 nan 8.210 nan 0.000 0.408 157 A N 0.570 123.147 122.820 -0.405 0.000 1.902 157 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 157 A C 2.281 179.782 177.584 -0.139 0.000 1.181 157 A CA 1.463 53.214 52.037 -0.477 0.000 0.623 157 A CB -0.816 17.577 19.000 -1.011 0.000 0.818 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 L N -0.932 120.277 121.223 -0.023 0.000 2.093 158 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 158 L C 2.387 179.345 176.870 0.146 0.000 1.085 158 L CA 1.434 56.371 54.840 0.161 0.000 0.755 158 L CB -0.270 41.889 42.059 0.166 0.000 0.904 158 L HN 0.306 nan 8.230 nan 0.000 0.435 159 K N -0.155 120.299 120.400 0.090 0.000 2.432 159 K HA 0.027 4.347 4.320 -0.001 0.000 0.196 159 K C 0.133 176.826 176.600 0.155 0.000 1.038 159 K CA 0.511 56.854 56.287 0.093 0.000 0.986 159 K CB 0.118 32.647 32.500 0.048 0.000 0.782 159 K HN 0.324 nan 8.250 nan 0.000 0.485 160 N N 0.743 119.571 118.700 0.212 0.000 2.672 160 N HA 0.089 4.828 4.740 -0.001 0.000 0.295 160 N C -2.398 173.322 175.510 0.350 0.000 1.924 160 N CA -0.776 52.432 53.050 0.263 0.000 0.851 160 N CB 1.297 39.994 38.487 0.350 0.000 1.281 160 N HN -0.013 nan 8.380 nan 0.000 0.494 161 P HA -0.107 nan 4.420 nan 0.000 0.219 161 P C 0.921 178.374 177.300 0.255 0.000 1.146 161 P CA 1.274 64.629 63.100 0.426 0.000 0.808 161 P CB 0.622 32.494 31.700 0.286 0.000 0.779 162 E N -0.160 120.127 120.200 0.145 0.000 2.299 162 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 162 E C 2.123 178.725 176.600 0.002 0.000 0.998 162 E CA 0.513 56.943 56.400 0.050 0.000 0.851 162 E CB -0.233 29.478 29.700 0.018 0.000 0.795 162 E HN 0.374 nan 8.360 nan 0.000 0.492 163 R N -0.585 119.897 120.500 -0.029 0.000 2.161 163 R HA 0.090 4.430 4.340 -0.001 0.000 0.213 163 R C 0.178 176.178 176.300 -0.501 0.000 1.055 163 R CA 0.421 56.330 56.100 -0.318 0.000 0.996 163 R CB 0.186 30.182 30.300 -0.506 0.000 0.901 163 R HN -0.015 nan 8.270 nan 0.000 0.456 164 F N 0.557 120.584 119.950 0.129 0.000 2.467 164 F HA 0.304 4.830 4.527 -0.001 0.000 0.336 164 F C 1.001 176.949 175.800 0.247 0.000 1.123 164 F CA -0.980 57.128 58.000 0.181 0.000 0.964 164 F CB 1.647 40.746 39.000 0.165 0.000 1.136 164 F HN -0.419 nan 8.300 nan 0.000 0.447 165 K N 0.931 121.514 120.400 0.304 0.000 2.097 165 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 165 K C 0.400 177.139 176.600 0.233 0.000 1.050 165 K CA 0.756 57.146 56.287 0.171 0.000 0.938 165 K CB -0.174 32.389 32.500 0.106 0.000 0.718 165 K HN 0.706 nan 8.250 nan 0.000 0.442 166 S N -1.782 114.199 115.700 0.469 0.000 2.615 166 S HA 0.482 4.952 4.470 -0.001 0.000 0.269 166 S C -1.156 173.793 174.600 0.582 0.000 1.161 166 S CA -1.166 57.379 58.200 0.575 0.000 0.817 166 S CB 2.015 65.495 63.200 0.466 0.000 1.131 166 S HN 0.186 nan 8.310 nan 0.000 0.467 167 C N 1.989 121.601 119.300 0.520 0.000 2.811 167 C HA 0.908 5.368 4.460 -0.001 0.000 0.352 167 C C -0.429 174.724 174.990 0.271 0.000 1.098 167 C CA 0.554 59.714 59.018 0.237 0.000 1.295 167 C CB 0.672 28.200 27.740 -0.354 0.000 1.758 167 C HN 1.520 nan 8.230 nan 0.000 0.488 168 S N 3.838 119.713 115.700 0.292 0.000 2.697 168 S HA 0.994 5.464 4.470 -0.001 0.000 0.289 168 S C -0.783 173.882 174.600 0.107 0.000 1.149 168 S CA -0.049 58.173 58.200 0.036 0.000 0.850 168 S CB 1.842 64.889 63.200 -0.255 0.000 1.151 168 S HN 2.313 nan 8.310 nan 0.000 0.491 169 A N 0.324 123.128 122.820 -0.028 0.000 2.589 169 A HA 0.726 5.045 4.320 -0.001 0.000 0.296 169 A C -1.911 175.571 177.584 -0.170 0.000 1.062 169 A CA -0.757 51.238 52.037 -0.070 0.000 0.686 169 A CB 0.755 19.704 19.000 -0.084 0.000 1.282 169 A HN 0.729 nan 8.150 nan 0.000 0.404 170 F N 1.542 121.559 119.950 0.112 0.000 2.375 170 F HA 0.564 5.091 4.527 -0.001 0.000 0.361 170 F C 1.079 177.059 175.800 0.299 0.000 1.117 170 F CA 0.461 58.579 58.000 0.196 0.000 1.037 170 F CB 1.968 40.980 39.000 0.020 0.000 1.192 170 F HN 1.324 nan 8.300 nan 0.000 0.452 171 A N 3.357 126.468 122.820 0.485 0.000 2.466 171 A HA -0.173 4.147 4.320 -0.001 0.000 0.295 171 A C -2.604 175.098 177.584 0.198 0.000 1.465 171 A CA -0.416 51.829 52.037 0.346 0.000 0.744 171 A CB -1.944 17.345 19.000 0.481 0.000 1.098 171 A HN 0.331 nan 8.150 nan 0.000 0.402 172 P HA 0.357 nan 4.420 nan 0.000 0.275 172 P C 0.127 177.439 177.300 0.021 0.000 1.228 172 P CA -0.181 62.919 63.100 -0.000 0.000 0.786 172 P CB 0.565 32.203 31.700 -0.103 0.000 0.927 173 I N 3.062 123.651 120.570 0.032 0.000 2.352 173 I HA -0.048 4.122 4.170 -0.001 0.000 0.303 173 I C 1.904 178.028 176.117 0.012 0.000 1.194 173 I CA -0.174 61.161 61.300 0.058 0.000 1.518 173 I CB -0.050 37.947 38.000 -0.005 0.000 1.489 173 I HN 0.180 nan 8.210 nan 0.000 0.702 174 V N 2.557 122.440 119.914 -0.051 0.000 2.913 174 V HA 0.045 4.164 4.120 -0.001 0.000 0.260 174 V C 1.223 177.319 176.094 0.005 0.000 1.098 174 V CA 1.229 63.472 62.300 -0.095 0.000 1.121 174 V CB -0.407 31.323 31.823 -0.154 0.000 0.714 174 V HN 0.712 nan 8.190 nan 0.000 0.487 175 A N 0.739 123.569 122.820 0.016 0.000 3.370 175 A HA 0.649 4.968 4.320 -0.001 0.000 0.295 175 A C -1.295 176.315 177.584 0.044 0.000 1.030 175 A CA -0.624 51.440 52.037 0.045 0.000 0.883 175 A CB 0.375 19.393 19.000 0.031 0.000 1.191 175 A HN 0.354 nan 8.150 nan 0.000 0.507 176 P HA -0.109 nan 4.420 nan 0.000 0.222 176 P C 1.390 178.651 177.300 -0.064 0.000 1.147 176 P CA 1.330 64.382 63.100 -0.081 0.000 0.790 176 P CB 0.186 31.726 31.700 -0.266 0.000 0.780 177 S N 0.296 116.027 115.700 0.051 0.000 2.419 177 S HA -0.080 4.389 4.470 -0.001 0.000 0.233 177 S C 1.778 176.497 174.600 0.199 0.000 1.016 177 S CA 1.726 60.048 58.200 0.203 0.000 0.974 177 S CB -0.607 62.780 63.200 0.312 0.000 0.786 177 S HN 0.419 nan 8.310 nan 0.000 0.492 178 S N -0.194 115.576 115.700 0.117 0.000 2.730 178 S HA 0.646 5.115 4.470 -0.001 0.000 0.244 178 S C 0.172 174.818 174.600 0.077 0.000 1.022 178 S CA -0.329 57.931 58.200 0.100 0.000 1.014 178 S CB 0.372 63.625 63.200 0.089 0.000 0.963 178 S HN 0.378 nan 8.310 nan 0.000 0.540 179 A N 2.403 125.271 122.820 0.081 0.000 2.310 179 A HA 0.524 4.843 4.320 -0.001 0.000 0.299 179 A C 1.184 178.845 177.584 0.129 0.000 1.147 179 A CA -0.178 51.932 52.037 0.122 0.000 0.818 179 A CB 0.465 19.614 19.000 0.248 0.000 1.096 179 A HN 0.358 nan 8.150 nan 0.000 0.495 180 D N 1.516 121.958 120.400 0.069 0.000 2.218 180 D HA -0.198 4.442 4.640 -0.001 0.000 0.204 180 D C 1.093 177.453 176.300 0.100 0.000 0.976 180 D CA 1.691 55.710 54.000 0.032 0.000 0.853 180 D CB -0.284 40.491 40.800 -0.041 0.000 0.939 180 D HN 0.763 nan 8.370 nan 0.000 0.481 181 W N 1.343 122.574 121.300 -0.116 0.000 3.077 181 W HA 0.402 5.061 4.660 -0.001 0.000 0.266 181 W C 1.387 177.789 176.519 -0.196 0.000 1.300 181 W CA 0.272 57.514 57.345 -0.171 0.000 1.586 181 W CB -1.306 28.051 29.460 -0.173 0.000 1.103 181 W HN 0.139 nan 8.180 nan 0.000 0.652 182 S N -0.927 114.754 115.700 -0.031 0.000 2.665 182 S HA 0.025 4.494 4.470 -0.001 0.000 0.240 182 S C 1.576 175.814 174.600 -0.604 0.000 1.081 182 S CA 0.466 58.330 58.200 -0.559 0.000 0.887 182 S CB -0.155 62.746 63.200 -0.498 0.000 0.805 182 S HN 0.185 nan 8.310 nan 0.000 0.486 183 E N 2.696 122.711 120.200 -0.309 0.000 2.070 183 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 183 E C -0.688 175.699 176.600 -0.354 0.000 1.004 183 E CA 1.934 58.170 56.400 -0.273 0.000 0.805 183 E CB -0.701 28.988 29.700 -0.019 0.000 0.744 183 E HN 0.490 nan 8.360 nan 0.000 0.451 184 P HA -0.109 nan 4.420 nan 0.000 0.218 184 P C 0.997 178.024 177.300 -0.455 0.000 1.149 184 P CA 1.672 64.608 63.100 -0.273 0.000 0.817 184 P CB -0.015 31.561 31.700 -0.207 0.000 0.785 185 A N 0.432 122.881 122.820 -0.619 0.000 1.873 185 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 185 A C 2.427 179.539 177.584 -0.787 0.000 1.186 185 A CA 1.192 52.742 52.037 -0.812 0.000 0.616 185 A CB -1.595 16.844 19.000 -0.934 0.000 0.823 185 A HN 0.093 nan 8.150 nan 0.000 0.442 186 L N -0.714 119.969 121.223 -0.899 0.000 2.043 186 L HA -0.246 4.094 4.340 -0.001 0.000 0.212 186 L C 2.724 179.031 176.870 -0.939 0.000 1.075 186 L CA 1.966 56.160 54.840 -1.075 0.000 0.752 186 L CB -0.479 40.583 42.059 -1.661 0.000 0.891 186 L HN 0.580 nan 8.230 nan 0.000 0.432 187 E N 0.434 120.232 120.200 -0.670 0.000 2.047 187 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 187 E C 2.133 178.689 176.600 -0.073 0.000 0.987 187 E CA 1.106 57.491 56.400 -0.025 0.000 0.799 187 E CB 0.169 29.969 29.700 0.167 0.000 0.752 187 E HN 0.433 nan 8.360 nan 0.000 0.449 188 K N -0.708 119.526 120.400 -0.276 0.000 2.211 188 K HA -0.120 4.200 4.320 -0.001 0.000 0.203 188 K C 1.919 178.366 176.600 -0.255 0.000 1.050 188 K CA 1.138 57.260 56.287 -0.274 0.000 0.945 188 K CB -0.048 32.154 32.500 -0.497 0.000 0.732 188 K HN 0.277 nan 8.250 nan 0.000 0.451 189 Y N 0.104 120.211 120.300 -0.321 0.000 2.231 189 Y HA 0.006 4.556 4.550 -0.001 0.000 0.294 189 Y C 1.743 177.586 175.900 -0.095 0.000 1.120 189 Y CA 0.420 58.361 58.100 -0.264 0.000 1.141 189 Y CB 0.344 38.559 38.460 -0.409 0.000 1.022 189 Y HN -0.109 nan 8.280 nan 0.000 0.523 190 L N -0.867 120.389 121.223 0.054 0.000 2.766 190 L HA 0.434 4.774 4.340 -0.001 0.000 0.242 190 L C 0.581 177.612 176.870 0.268 0.000 1.136 190 L CA 0.126 55.049 54.840 0.137 0.000 0.933 190 L CB 0.246 42.362 42.059 0.096 0.000 1.241 190 L HN 0.268 nan 8.230 nan 0.000 0.522 191 G N 0.049 109.002 108.800 0.254 0.000 2.707 191 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.686 191 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.686 191 G C 0.515 175.612 174.900 0.328 0.000 1.315 191 G CA -0.304 44.944 45.100 0.245 0.000 0.832 191 G HN 0.069 nan 8.290 nan 0.000 0.573 192 A N -0.582 122.336 122.820 0.165 0.000 2.019 192 A HA 0.177 4.497 4.320 -0.001 0.000 0.219 192 A C 1.314 178.843 177.584 -0.092 0.000 1.164 192 A CA 2.133 54.214 52.037 0.073 0.000 0.644 192 A CB -0.190 18.827 19.000 0.028 0.000 0.805 192 A HN 0.974 nan 8.150 nan 0.000 0.449 193 D N 0.006 120.362 120.400 -0.073 0.000 2.344 193 D HA 0.173 4.812 4.640 -0.001 0.000 0.253 193 D C 0.820 176.872 176.300 -0.413 0.000 1.255 193 D CA -0.118 53.771 54.000 -0.184 0.000 0.894 193 D CB 0.382 41.139 40.800 -0.071 0.000 1.067 193 D HN 0.296 nan 8.370 nan 0.000 0.492 194 R N 2.703 122.779 120.500 -0.706 0.000 2.339 194 R HA 0.043 4.383 4.340 -0.001 0.000 0.199 194 R C 1.669 177.701 176.300 -0.447 0.000 1.018 194 R CA 0.475 55.890 56.100 -1.142 0.000 1.036 194 R CB 0.221 29.870 30.300 -1.084 0.000 0.899 194 R HN 0.350 nan 8.270 nan 0.000 0.473 195 A N 1.144 123.828 122.820 -0.226 0.000 2.016 195 A HA 0.051 4.371 4.320 -0.001 0.000 0.217 195 A C 2.183 179.786 177.584 0.031 0.000 1.162 195 A CA 1.170 53.165 52.037 -0.070 0.000 0.662 195 A CB -0.169 18.799 19.000 -0.054 0.000 0.812 195 A HN 0.330 nan 8.150 nan 0.000 0.450 196 A N -1.935 120.934 122.820 0.081 0.000 2.235 196 A HA 0.067 4.387 4.320 -0.001 0.000 0.208 196 A C 1.502 179.356 177.584 0.450 0.000 1.172 196 A CA 0.688 52.863 52.037 0.231 0.000 0.786 196 A CB -0.636 18.511 19.000 0.244 0.000 0.804 196 A HN 0.704 nan 8.150 nan 0.000 0.479 197 W N -0.162 121.188 121.300 0.083 0.000 2.812 197 W HA 0.202 4.861 4.660 -0.001 0.000 0.263 197 W C 1.998 178.575 176.519 0.096 0.000 1.284 197 W CA -0.204 57.210 57.345 0.115 0.000 1.430 197 W CB -0.434 29.056 29.460 0.050 0.000 1.088 197 W HN 0.298 nan 8.180 nan 0.000 0.623 198 R N 0.290 120.942 120.500 0.253 0.000 2.193 198 R HA -0.070 4.270 4.340 -0.001 0.000 0.229 198 R C 1.859 178.177 176.300 0.030 0.000 1.110 198 R CA 0.722 56.897 56.100 0.125 0.000 0.988 198 R CB -0.161 30.178 30.300 0.064 0.000 0.871 198 R HN -0.058 nan 8.270 nan 0.000 0.458 199 R N -0.151 120.309 120.500 -0.067 0.000 2.307 199 R HA -0.014 4.326 4.340 -0.001 0.000 0.199 199 R C 0.224 176.196 176.300 -0.547 0.000 1.000 199 R CA 0.816 56.713 56.100 -0.338 0.000 1.023 199 R CB 0.209 30.208 30.300 -0.502 0.000 0.908 199 R HN 0.352 nan 8.270 nan 0.000 0.473 200 Y N -0.258 120.054 120.300 0.020 0.000 2.669 200 Y HA 0.295 4.844 4.550 -0.001 0.000 0.302 200 Y C -0.260 175.725 175.900 0.142 0.000 1.000 200 Y CA -0.768 57.360 58.100 0.047 0.000 1.222 200 Y CB 0.808 39.291 38.460 0.039 0.000 1.209 200 Y HN -0.195 nan 8.280 nan 0.000 0.571 201 D N 0.201 120.713 120.400 0.188 0.000 2.763 201 D HA 0.326 4.966 4.640 -0.001 0.000 0.235 201 D C 0.544 176.914 176.300 0.117 0.000 1.334 201 D CA 0.021 54.128 54.000 0.179 0.000 0.950 201 D CB 2.011 42.909 40.800 0.164 0.000 1.433 201 D HN 0.259 nan 8.370 nan 0.000 0.580 202 A N 2.748 125.629 122.820 0.103 0.000 1.917 202 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 202 A C 2.209 179.903 177.584 0.184 0.000 1.182 202 A CA 1.693 53.771 52.037 0.068 0.000 0.633 202 A CB -0.560 18.378 19.000 -0.102 0.000 0.819 202 A HN 0.755 nan 8.150 nan 0.000 0.448 203 C N -1.068 118.341 119.300 0.181 0.000 2.476 203 C HA -0.011 4.449 4.460 -0.001 0.000 0.278 203 C C 3.235 178.277 174.990 0.087 0.000 1.274 203 C CA 1.073 60.182 59.018 0.151 0.000 1.713 203 C CB -1.195 26.618 27.740 0.121 0.000 2.039 203 C HN 0.625 nan 8.230 nan 0.000 0.484 204 S N 1.420 117.173 115.700 0.087 0.000 2.383 204 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 204 S C 1.693 176.324 174.600 0.052 0.000 1.030 204 S CA 1.346 59.586 58.200 0.067 0.000 1.002 204 S CB -0.442 62.808 63.200 0.083 0.000 0.829 204 S HN 0.549 nan 8.310 nan 0.000 0.467 205 L N 0.871 122.130 121.223 0.059 0.000 2.017 205 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 205 L C 2.368 179.276 176.870 0.062 0.000 1.073 205 L CA 0.906 55.775 54.840 0.048 0.000 0.745 205 L CB -0.683 41.405 42.059 0.048 0.000 0.894 205 L HN 0.191 nan 8.230 nan 0.000 0.432 206 V N -0.255 119.705 119.914 0.077 0.000 2.343 206 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 206 V C 2.354 178.462 176.094 0.022 0.000 1.051 206 V CA 1.772 64.104 62.300 0.054 0.000 1.036 206 V CB -0.536 31.288 31.823 0.000 0.000 0.654 206 V HN 0.450 nan 8.190 nan 0.000 0.451 207 E N 0.167 120.377 120.200 0.016 0.000 2.085 207 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 207 E C 1.599 178.208 176.600 0.015 0.000 0.994 207 E CA 1.548 57.954 56.400 0.010 0.000 0.801 207 E CB -0.191 29.518 29.700 0.014 0.000 0.743 207 E HN 0.595 nan 8.360 nan 0.000 0.453 208 D N -1.191 119.222 120.400 0.021 0.000 2.363 208 D HA 0.050 4.689 4.640 -0.001 0.000 0.226 208 D C 0.925 177.238 176.300 0.023 0.000 1.020 208 D CA 0.867 54.877 54.000 0.018 0.000 0.892 208 D CB 0.593 41.401 40.800 0.014 0.000 0.900 208 D HN 0.341 nan 8.370 nan 0.000 0.531 209 G N -0.233 108.585 108.800 0.030 0.000 2.148 209 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.203 209 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.203 209 G C 0.443 175.377 174.900 0.056 0.000 0.993 209 G CA -0.065 45.057 45.100 0.037 0.000 0.661 209 G HN 0.572 nan 8.290 nan 0.000 0.518 210 A N 0.543 123.405 122.820 0.071 0.000 2.409 210 A HA 0.766 5.086 4.320 -0.001 0.000 0.262 210 A C 0.637 178.313 177.584 0.154 0.000 1.113 210 A CA 0.124 52.224 52.037 0.106 0.000 0.790 210 A CB 0.459 19.521 19.000 0.104 0.000 1.046 210 A HN 0.370 nan 8.150 nan 0.000 0.496 211 R N 0.694 121.303 120.500 0.181 0.000 2.807 211 R HA 0.710 5.050 4.340 -0.001 0.000 0.276 211 R C -1.756 174.743 176.300 0.331 0.000 0.979 211 R CA -0.506 55.727 56.100 0.223 0.000 0.928 211 R CB 1.709 32.088 30.300 0.131 0.000 1.191 211 R HN 0.686 nan 8.270 nan 0.000 0.471 212 F N 1.077 121.125 119.950 0.162 0.000 2.619 212 F HA 0.380 4.907 4.527 -0.001 0.000 0.308 212 F C -1.824 173.976 175.800 0.000 0.000 1.097 212 F CA -2.136 55.896 58.000 0.054 0.000 0.953 212 F CB 2.150 41.139 39.000 -0.018 0.000 1.287 212 F HN 0.252 nan 8.300 nan 0.000 0.446 213 P HA -0.079 nan 4.420 nan 0.000 0.215 213 P C -1.200 176.041 177.300 -0.099 0.000 1.157 213 P CA 1.492 64.396 63.100 -0.326 0.000 0.868 213 P CB 0.123 31.534 31.700 -0.482 0.000 0.788 214 E N -3.554 116.604 120.200 -0.070 0.000 2.403 214 E HA 0.451 4.801 4.350 -0.001 0.000 0.280 214 E C -1.536 175.127 176.600 0.104 0.000 1.101 214 E CA -0.834 55.663 56.400 0.161 0.000 0.856 214 E CB 0.280 30.112 29.700 0.219 0.000 1.303 214 E HN -0.165 nan 8.360 nan 0.000 0.441 215 F N 0.691 120.868 119.950 0.378 0.000 2.556 215 F HA 0.467 4.993 4.527 -0.001 0.000 0.314 215 F C -0.839 174.898 175.800 -0.105 0.000 1.106 215 F CA -1.102 57.011 58.000 0.189 0.000 0.911 215 F CB 2.071 41.142 39.000 0.117 0.000 1.190 215 F HN 0.433 nan 8.300 nan 0.000 0.448 216 L N 5.058 126.045 121.223 -0.394 0.000 2.272 216 L HA 0.672 5.011 4.340 -0.001 0.000 0.289 216 L C -1.111 175.473 176.870 -0.478 0.000 1.032 216 L CA -0.158 54.160 54.840 -0.870 0.000 0.810 216 L CB 0.437 41.294 42.059 -2.003 0.000 1.205 216 L HN 0.477 nan 8.230 nan 0.000 0.422 217 I N 4.562 124.957 120.570 -0.291 0.000 2.436 217 I HA 0.385 4.555 4.170 -0.001 0.000 0.289 217 I C -0.939 175.126 176.117 -0.086 0.000 1.010 217 I CA -0.631 60.576 61.300 -0.156 0.000 1.098 217 I CB 1.778 39.719 38.000 -0.100 0.000 1.266 217 I HN 0.504 nan 8.210 nan 0.000 0.434 218 D N 5.220 125.638 120.400 0.031 0.000 2.256 218 D HA 0.454 5.094 4.640 -0.001 0.000 0.246 218 D C -0.785 175.763 176.300 0.413 0.000 1.042 218 D CA -0.290 53.838 54.000 0.213 0.000 0.841 218 D CB 2.461 43.403 40.800 0.237 0.000 1.223 218 D HN 0.342 nan 8.370 nan 0.000 0.470 219 Q N 0.559 120.543 119.800 0.307 0.000 2.263 219 Q HA 0.516 4.856 4.340 -0.001 0.000 0.262 219 Q C -0.919 175.057 176.000 -0.041 0.000 0.984 219 Q CA -0.736 55.136 55.803 0.115 0.000 0.813 219 Q CB 1.751 30.538 28.738 0.083 0.000 1.299 219 Q HN 0.470 nan 8.270 nan 0.000 0.428 220 G N 2.833 111.393 108.800 -0.400 0.000 2.390 220 G HA2 0.230 4.190 3.960 -0.001 0.000 0.270 220 G HA3 0.230 4.190 3.960 -0.001 0.000 0.270 220 G C 0.007 174.908 174.900 0.002 0.000 1.211 220 G CA -0.465 44.526 45.100 -0.182 0.000 0.842 220 G HN 0.779 nan 8.290 nan 0.000 0.519 221 K N 1.802 122.255 120.400 0.088 0.000 2.288 221 K HA -0.009 4.310 4.320 -0.001 0.000 0.201 221 K C 2.189 178.827 176.600 0.064 0.000 1.048 221 K CA 1.023 57.360 56.287 0.084 0.000 0.956 221 K CB 0.266 32.819 32.500 0.088 0.000 0.746 221 K HN 0.461 nan 8.250 nan 0.000 0.461 222 A N 1.471 124.327 122.820 0.060 0.000 2.275 222 A HA -0.032 4.288 4.320 -0.001 0.000 0.212 222 A C 0.221 177.818 177.584 0.021 0.000 1.201 222 A CA -0.143 51.913 52.037 0.032 0.000 0.843 222 A CB -0.062 18.955 19.000 0.029 0.000 0.873 222 A HN 0.105 nan 8.150 nan 0.000 0.492 223 D N 1.000 121.425 120.400 0.042 0.000 2.434 223 D HA 0.028 4.668 4.640 -0.001 0.000 0.252 223 D C 1.403 177.669 176.300 -0.057 0.000 1.185 223 D CA 0.866 54.907 54.000 0.068 0.000 0.886 223 D CB 0.884 41.777 40.800 0.154 0.000 1.148 223 D HN 0.307 nan 8.370 nan 0.000 0.483 224 S N 3.009 118.561 115.700 -0.246 0.000 2.555 224 S HA -0.071 4.399 4.470 -0.001 0.000 0.230 224 S C 1.334 175.550 174.600 -0.640 0.000 0.978 224 S CA 0.217 58.138 58.200 -0.464 0.000 0.934 224 S CB -0.333 62.512 63.200 -0.593 0.000 0.766 224 S HN 0.490 nan 8.310 nan 0.000 0.533 225 F N 0.114 119.937 119.950 -0.211 0.000 2.678 225 F HA 0.420 4.946 4.527 -0.001 0.000 0.305 225 F C 1.594 177.244 175.800 -0.249 0.000 1.090 225 F CA -0.635 57.126 58.000 -0.398 0.000 1.272 225 F CB -0.018 38.570 39.000 -0.687 0.000 1.060 225 F HN 0.182 nan 8.300 nan 0.000 0.576 226 L N 0.696 121.937 121.223 0.031 0.000 1.989 226 L HA -0.188 4.152 4.340 -0.001 0.000 0.211 226 L C 2.297 179.237 176.870 0.117 0.000 1.071 226 L CA 2.082 56.976 54.840 0.091 0.000 0.749 226 L CB -0.496 41.648 42.059 0.142 0.000 0.890 226 L HN -0.004 nan 8.230 nan 0.000 0.431 227 E N -0.245 120.038 120.200 0.137 0.000 2.112 227 E HA -0.138 4.212 4.350 -0.001 0.000 0.190 227 E C 2.057 178.743 176.600 0.142 0.000 0.979 227 E CA 1.162 57.703 56.400 0.235 0.000 0.814 227 E CB 0.005 29.791 29.700 0.143 0.000 0.762 227 E HN 0.593 nan 8.360 nan 0.000 0.460 228 K N -0.998 119.403 120.400 0.002 0.000 2.367 228 K HA 0.166 4.486 4.320 -0.001 0.000 0.195 228 K C 1.680 178.200 176.600 -0.132 0.000 1.060 228 K CA 0.524 56.782 56.287 -0.047 0.000 1.022 228 K CB 1.082 33.532 32.500 -0.083 0.000 0.894 228 K HN 0.036 nan 8.250 nan 0.000 0.540 229 G N 0.029 108.700 108.800 -0.215 0.000 2.728 229 G HA2 0.128 4.088 3.960 -0.001 0.000 0.203 229 G HA3 0.128 4.088 3.960 -0.001 0.000 0.203 229 G C 1.153 176.169 174.900 0.194 0.000 1.073 229 G CA -0.094 44.835 45.100 -0.286 0.000 0.778 229 G HN -0.051 nan 8.290 nan 0.000 0.553 230 L N -1.332 119.920 121.223 0.049 0.000 2.670 230 L HA 0.396 4.736 4.340 -0.001 0.000 0.177 230 L C 0.856 177.581 176.870 -0.241 0.000 1.181 230 L CA -0.372 54.488 54.840 0.034 0.000 0.856 230 L CB 0.061 42.176 42.059 0.094 0.000 1.205 230 L HN -0.026 nan 8.230 nan 0.000 0.506 231 R N 0.137 120.296 120.500 -0.568 0.000 3.209 231 R HA -0.127 4.213 4.340 -0.001 0.000 0.252 231 R C -2.055 173.493 176.300 -1.254 0.000 0.958 231 R CA 0.219 55.413 56.100 -1.510 0.000 0.651 231 R CB -1.612 28.098 30.300 -0.983 0.000 1.142 231 R HN 0.311 nan 8.270 nan 0.000 0.441 232 P HA -0.201 nan 4.420 nan 0.000 0.223 232 P C 1.104 178.334 177.300 -0.117 0.000 1.144 232 P CA 1.507 64.441 63.100 -0.278 0.000 0.783 232 P CB -0.153 31.499 31.700 -0.081 0.000 0.771 233 W N 0.168 121.515 121.300 0.078 0.000 2.425 233 W HA -0.006 4.654 4.660 -0.001 0.000 0.277 233 W C 1.874 178.433 176.519 0.066 0.000 1.231 233 W CA 0.204 57.586 57.345 0.062 0.000 1.248 233 W CB -1.997 27.486 29.460 0.038 0.000 1.117 233 W HN -0.215 nan 8.180 nan 0.000 0.568 234 L N -0.398 120.776 121.223 -0.081 0.000 2.131 234 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 234 L C 2.474 179.385 176.870 0.068 0.000 1.092 234 L CA 1.389 56.247 54.840 0.031 0.000 0.759 234 L CB -0.884 41.142 42.059 -0.055 0.000 0.903 234 L HN 0.035 nan 8.230 nan 0.000 0.435 235 F N 0.856 120.752 119.950 -0.089 0.000 2.293 235 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 235 F C 2.395 178.174 175.800 -0.036 0.000 1.089 235 F CA 1.111 59.060 58.000 -0.086 0.000 1.377 235 F CB -0.024 38.884 39.000 -0.153 0.000 1.051 235 F HN 0.018 nan 8.300 nan 0.000 0.511 236 E N 0.147 120.378 120.200 0.051 0.000 2.085 236 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 236 E C 2.015 178.581 176.600 -0.057 0.000 0.994 236 E CA 1.837 58.241 56.400 0.006 0.000 0.801 236 E CB -0.203 29.564 29.700 0.111 0.000 0.743 236 E HN 0.588 nan 8.360 nan 0.000 0.453 237 E N 0.389 120.584 120.200 -0.008 0.000 2.072 237 E HA -0.121 4.229 4.350 -0.001 0.000 0.190 237 E C 2.063 178.617 176.600 -0.076 0.000 0.982 237 E CA 0.777 57.172 56.400 -0.009 0.000 0.803 237 E CB -0.087 29.644 29.700 0.052 0.000 0.755 237 E HN 0.201 nan 8.360 nan 0.000 0.453 238 A N 1.696 124.435 122.820 -0.135 0.000 1.972 238 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 238 A C 2.211 179.658 177.584 -0.229 0.000 1.169 238 A CA 1.243 53.181 52.037 -0.166 0.000 0.635 238 A CB -0.810 18.090 19.000 -0.167 0.000 0.810 238 A HN 0.426 nan 8.150 nan 0.000 0.446 239 I N -3.797 116.565 120.570 -0.347 0.000 3.793 239 I HA 0.197 4.366 4.170 -0.001 0.000 0.315 239 I C 0.114 176.153 176.117 -0.129 0.000 1.275 239 I CA -0.246 60.885 61.300 -0.281 0.000 1.214 239 I CB -0.024 37.727 38.000 -0.414 0.000 1.018 239 I HN -0.095 nan 8.210 nan 0.000 0.439 240 K N 2.629 122.971 120.400 -0.097 0.000 2.447 240 K HA 0.271 4.591 4.320 -0.001 0.000 0.281 240 K C 1.121 177.702 176.600 -0.031 0.000 1.031 240 K CA 0.877 57.136 56.287 -0.046 0.000 1.019 240 K CB 0.456 32.939 32.500 -0.029 0.000 0.918 240 K HN 0.536 nan 8.250 nan 0.000 0.476 241 G N 1.952 110.742 108.800 -0.017 0.000 2.157 241 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.248 241 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.248 241 G C 0.213 175.111 174.900 -0.004 0.000 0.979 241 G CA 0.546 45.641 45.100 -0.008 0.000 0.650 241 G HN 0.708 nan 8.290 nan 0.000 0.529 242 T N -3.087 111.463 114.554 -0.007 0.000 2.950 242 T HA 0.629 4.979 4.350 -0.001 0.000 0.288 242 T C 0.209 174.921 174.700 0.021 0.000 1.035 242 T CA 0.047 62.151 62.100 0.008 0.000 1.028 242 T CB 2.070 70.943 68.868 0.008 0.000 1.109 242 T HN -0.174 nan 8.240 nan 0.000 0.514 243 D N 0.548 120.968 120.400 0.033 0.000 2.319 243 D HA 0.236 4.876 4.640 -0.001 0.000 0.230 243 D C 0.264 176.603 176.300 0.065 0.000 1.094 243 D CA 0.033 54.056 54.000 0.037 0.000 0.856 243 D CB -0.337 40.477 40.800 0.024 0.000 0.915 243 D HN 0.565 nan 8.370 nan 0.000 0.517 244 I N 1.161 121.789 120.570 0.096 0.000 2.436 244 I HA 0.125 4.295 4.170 -0.001 0.000 0.289 244 I C 1.443 177.676 176.117 0.193 0.000 1.083 244 I CA -0.361 61.050 61.300 0.184 0.000 1.372 244 I CB 0.791 38.948 38.000 0.262 0.000 1.408 244 I HN -0.128 nan 8.210 nan 0.000 0.516 245 G N 6.536 115.459 108.800 0.205 0.000 2.544 245 G HA2 0.435 4.394 3.960 -0.001 0.000 0.242 245 G HA3 0.435 4.394 3.960 -0.001 0.000 0.242 245 G C -0.974 174.122 174.900 0.326 0.000 1.247 245 G CA -0.245 44.981 45.100 0.211 0.000 0.840 245 G HN 0.478 nan 8.290 nan 0.000 0.578 246 L N 0.543 121.924 121.223 0.263 0.000 2.562 246 L HA 0.515 4.855 4.340 -0.001 0.000 0.266 246 L C -0.276 176.698 176.870 0.173 0.000 0.949 246 L CA -0.314 54.691 54.840 0.275 0.000 0.879 246 L CB 2.351 44.570 42.059 0.267 0.000 1.278 246 L HN 0.417 nan 8.230 nan 0.000 0.404 247 T N 6.113 120.735 114.554 0.114 0.000 3.042 247 T HA 0.455 4.805 4.350 -0.001 0.000 0.356 247 T C -0.699 173.966 174.700 -0.058 0.000 1.233 247 T CA -0.080 62.033 62.100 0.021 0.000 1.038 247 T CB 0.262 69.121 68.868 -0.014 0.000 1.089 247 T HN 0.435 nan 8.240 nan 0.000 0.531 248 L N 4.905 126.124 121.223 -0.008 0.000 2.265 248 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 248 L C 0.017 176.845 176.870 -0.070 0.000 1.033 248 L CA -0.143 54.681 54.840 -0.026 0.000 0.814 248 L CB 0.325 42.405 42.059 0.036 0.000 1.203 248 L HN 0.405 nan 8.230 nan 0.000 0.423 252 D N 2.342 122.943 120.400 0.335 0.000 2.472 252 D HA 0.032 4.672 4.640 -0.001 0.000 0.237 252 D C 1.043 177.498 176.300 0.258 0.000 1.141 252 D CA 0.617 54.759 54.000 0.236 0.000 0.875 252 D CB 0.933 41.836 40.800 0.171 0.000 1.192 252 D HN 0.622 nan 8.370 nan 0.000 0.450 253 R N -0.363 120.212 120.500 0.125 0.000 3.870 253 R HA -0.264 4.076 4.340 -0.001 0.000 0.463 253 R C -0.115 176.172 176.300 -0.023 0.000 0.790 253 R CA 1.159 57.265 56.100 0.009 0.000 1.576 253 R CB -1.671 28.581 30.300 -0.081 0.000 2.233 253 R HN 0.471 nan 8.270 nan 0.000 0.463 254 Y N 2.108 122.480 120.300 0.120 0.000 2.336 254 Y HA 0.127 4.677 4.550 -0.001 0.000 0.331 254 Y C 1.273 177.170 175.900 -0.005 0.000 1.211 254 Y CA 0.124 58.292 58.100 0.113 0.000 1.346 254 Y CB 0.594 39.184 38.460 0.216 0.000 1.271 254 Y HN 0.143 nan 8.280 nan 0.000 0.538 255 D N -1.252 119.265 120.400 0.193 0.000 2.624 255 D HA 0.127 4.767 4.640 -0.001 0.000 0.257 255 D C 0.412 176.839 176.300 0.212 0.000 1.167 255 D CA -0.405 53.690 54.000 0.158 0.000 1.086 255 D CB 0.058 40.963 40.800 0.176 0.000 1.210 255 D HN 0.572 nan 8.370 nan 0.000 0.631 256 H N -1.276 117.943 119.070 0.249 0.000 2.547 256 H HA 0.182 4.738 4.556 -0.001 0.000 0.272 256 H C 0.381 175.987 175.328 0.463 0.000 0.989 256 H CA 0.674 56.979 56.048 0.429 0.000 1.214 256 H CB -0.089 30.026 29.762 0.588 0.000 1.389 256 H HN 0.362 nan 8.280 nan 0.000 0.577 257 S N -1.580 114.348 115.700 0.380 0.000 2.641 257 S HA -0.040 4.430 4.470 -0.001 0.000 0.261 257 S C 0.953 175.554 174.600 0.002 0.000 1.257 257 S CA -0.579 57.773 58.200 0.253 0.000 0.983 257 S CB 0.172 63.612 63.200 0.399 0.000 0.990 257 S HN 0.286 nan 8.310 nan 0.000 0.572 258 Y N -0.292 119.944 120.300 -0.107 0.000 2.574 258 Y HA 0.031 4.581 4.550 -0.001 0.000 0.294 258 Y C 1.646 177.377 175.900 -0.282 0.000 1.142 258 Y CA 0.921 58.840 58.100 -0.301 0.000 1.314 258 Y CB -0.636 37.602 38.460 -0.370 0.000 0.991 258 Y HN 0.694 nan 8.280 nan 0.000 0.555 259 Y N -2.193 118.166 120.300 0.099 0.000 2.314 259 Y HA -0.249 4.301 4.550 -0.001 0.000 0.293 259 Y C 2.265 178.267 175.900 0.169 0.000 1.129 259 Y CA 1.469 59.633 58.100 0.105 0.000 1.201 259 Y CB -0.580 37.953 38.460 0.122 0.000 0.999 259 Y HN 0.222 nan 8.280 nan 0.000 0.541 260 F N 0.180 120.273 119.950 0.238 0.000 2.098 260 F HA -0.139 4.387 4.527 -0.001 0.000 0.294 260 F C 1.944 177.759 175.800 0.025 0.000 1.107 260 F CA 1.377 59.537 58.000 0.267 0.000 1.234 260 F CB -0.450 38.742 39.000 0.320 0.000 1.002 260 F HN -0.118 nan 8.300 nan 0.000 0.472 261 I N 0.986 121.130 120.570 -0.709 0.000 2.127 261 I HA -0.348 3.821 4.170 -0.001 0.000 0.241 261 I C 2.718 178.380 176.117 -0.759 0.000 1.075 261 I CA 1.726 62.300 61.300 -1.209 0.000 1.334 261 I CB -0.858 36.279 38.000 -1.438 0.000 1.040 261 I HN 0.350 nan 8.210 nan 0.000 0.405 262 S N -0.297 115.147 115.700 -0.428 0.000 2.399 262 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 262 S C 1.937 176.401 174.600 -0.227 0.000 1.022 262 S CA 1.727 59.772 58.200 -0.259 0.000 0.983 262 S CB -1.004 62.089 63.200 -0.178 0.000 0.803 262 S HN 0.397 nan 8.310 nan 0.000 0.480 263 T N 1.462 115.850 114.554 -0.276 0.000 2.746 263 T HA 0.150 4.500 4.350 -0.001 0.000 0.267 263 T C 0.416 174.746 174.700 -0.616 0.000 1.039 263 T CA 1.009 62.840 62.100 -0.448 0.000 1.142 263 T CB -0.339 68.182 68.868 -0.579 0.000 0.866 263 T HN 0.427 nan 8.240 nan 0.000 0.444 267 D N 0.466 121.018 120.400 0.254 0.000 2.117 267 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 267 D C 1.780 178.207 176.300 0.210 0.000 0.987 267 D CA 1.139 55.285 54.000 0.244 0.000 0.829 267 D CB -0.194 40.780 40.800 0.290 0.000 0.961 267 D HN 0.484 nan 8.370 nan 0.000 0.460 268 H N -0.069 119.077 119.070 0.126 0.000 2.357 268 H HA 0.008 4.564 4.556 -0.001 0.000 0.301 268 H C 2.378 177.735 175.328 0.048 0.000 1.082 268 H CA 0.575 56.634 56.048 0.017 0.000 1.342 268 H CB 0.134 29.994 29.762 0.163 0.000 1.389 268 H HN 0.135 nan 8.280 nan 0.000 0.511 269 L N 0.721 122.097 121.223 0.255 0.000 2.027 269 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 269 L C 2.542 179.496 176.870 0.139 0.000 1.074 269 L CA 1.235 56.179 54.840 0.173 0.000 0.745 269 L CB -0.290 41.871 42.059 0.170 0.000 0.898 269 L HN 0.133 nan 8.230 nan 0.000 0.433 270 K N -0.677 119.802 120.400 0.132 0.000 2.103 270 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 270 K C 1.998 178.647 176.600 0.082 0.000 1.048 270 K CA 1.652 57.997 56.287 0.096 0.000 0.930 270 K CB -0.323 32.236 32.500 0.098 0.000 0.716 270 K HN 0.429 nan 8.250 nan 0.000 0.444 271 W N 1.888 123.103 121.300 -0.141 0.000 2.333 271 W HA -0.246 4.413 4.660 -0.001 0.000 0.316 271 W C 1.689 178.061 176.519 -0.245 0.000 1.215 271 W CA 1.651 58.843 57.345 -0.255 0.000 1.278 271 W CB -0.381 28.806 29.460 -0.455 0.000 1.154 271 W HN 0.262 nan 8.180 nan 0.000 0.486 272 H N 0.113 119.281 119.070 0.163 0.000 2.357 272 H HA -0.059 4.496 4.556 -0.001 0.000 0.301 272 H C 2.404 177.722 175.328 -0.016 0.000 1.082 272 H CA 1.810 57.889 56.048 0.051 0.000 1.342 272 H CB -1.051 28.701 29.762 -0.018 0.000 1.389 272 H HN 0.199 nan 8.280 nan 0.000 0.511 273 A N 1.133 124.014 122.820 0.101 0.000 1.940 273 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 273 A C 2.370 179.947 177.584 -0.012 0.000 1.176 273 A CA 1.720 53.784 52.037 0.044 0.000 0.631 273 A CB -0.405 18.622 19.000 0.045 0.000 0.814 273 A HN 0.478 nan 8.150 nan 0.000 0.446 274 E N -0.449 119.712 120.200 -0.066 0.000 2.047 274 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 274 E C 2.184 178.700 176.600 -0.141 0.000 0.987 274 E CA 1.118 57.444 56.400 -0.124 0.000 0.799 274 E CB -0.026 29.551 29.700 -0.204 0.000 0.752 274 E HN 0.605 nan 8.360 nan 0.000 0.449 275 R N -0.227 120.171 120.500 -0.171 0.000 2.200 275 R HA 0.081 4.420 4.340 -0.001 0.000 0.208 275 R C 2.374 178.642 176.300 -0.053 0.000 1.033 275 R CA 0.181 56.190 56.100 -0.151 0.000 1.000 275 R CB 0.072 30.246 30.300 -0.209 0.000 0.906 275 R HN 0.189 nan 8.270 nan 0.000 0.462 276 L N -0.044 121.175 121.223 -0.006 0.000 2.093 276 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 276 L C 1.150 178.017 176.870 -0.005 0.000 1.085 276 L CA 0.870 55.722 54.840 0.021 0.000 0.755 276 L CB -0.586 41.501 42.059 0.047 0.000 0.904 276 L HN 0.403 nan 8.230 nan 0.000 0.435 277 G N 0.000 108.788 108.800 -0.019 0.000 5.446 277 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 277 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 277 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 277 G HN 0.000 nan 8.290 nan 0.000 0.925